methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate

C33H34O16 — CID 90671925

About methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate

methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate (PubChem CID 90671925) has the molecular formula C33H34O16 and a molecular weight of 686.62 g/mol. Its IUPAC name is methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate
• PubChem CID: 90671925
• Molecular Formula: C33H34O16
• Molecular Weight: 686.62 g/mol
• Exact Mass: 686.18
• IUPAC Name: methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate
• SMILES: CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O
• InChI: InChI=1S/C33H34O16/c1-6-33(43)10-17(49-32-30(48-14(4)36)29(47-13(3)35)18(11-45-32)46-12(2)34)20-21(24(33)31(42)44-5)28(41)22-23(27(20)40)26(39)19-15(25(22)38)8-7-9-16(19)37/h7-9,17-18,24,29-30,32,37,40-41,43H,6,10-11H2,1-5H3/t17-,18-,24-,29-,30+,32-,33+/m0/s1
• InChIKey: YBFCBAAUFCCODU-VQAAOHHQSA-N
• XLogP: 1.59
• TPSA: 238.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.62
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate?

The IUPAC name of methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate (CID 90671925) is methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate.

What is the SMILES notation for methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate?

The canonical SMILES for methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate is CC[C@@]1(O)C[C@H](O[C@@H]2OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O.

What is the InChIKey of methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate?

The InChIKey is YBFCBAAUFCCODU-VQAAOHHQSA-N. The full InChI is InChI=1S/C33H34O16/c1-6-33(43)10-17(49-32-30(48-14(4)36)29(47-13(3)35)18(11-45-32)46-12(2)34)20-21(24(33)31(42)44-5)28(41)22-23(27(20)40)26(39)19-15(25(22)38)8-7-9-16(19)37/h7-9,17-18,24,29-30,32,37,40-41,43H,6,10-11H2,1-5H3/t17-,18-,24-,29-,30+,32-,33+/m0/s1.

What are the key properties of methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate?

methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate has a molecular weight of 686.62 g/mol, XLogP of 1.59, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2R,4S)-2-ethyl-2,5,7,12-tetrahydroxy-6,11-dioxo-4-[(2S,3R,4S,5S)-3,4,5-triacetyloxyoxan-2-yl]oxy-3,4-dihydro-1H-tetracene-1-carboxylate is sourced from PubChem (CID 90671925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).